Table 4.
Properties of the fully hydrated pure lipid membranes comparing experimental measurements with simulations using the Drude polarizable force field and the C36 additive force field; A, surface area per lipid; DB, Luzzatti bilayer membrane thickness; VL, specific volume per lipid molecule. Error estimations are based on block-averaging approach by dividing the simulation trajectories into three blocks. Hydration numbers are listed in Table 1.
| Lipid | T (K) | Surface area per lipid (Å2) | Bilayer thickness DB (Å) | Specific volume per lipid VL (Å3) | ||||||
|---|---|---|---|---|---|---|---|---|---|---|
| Expt. | Drude | Additive‡ | Expt. | Drude | Additive | Expt. | Drude | Additive | ||
| DPPC | 323 | 63.079,95 | 61.8±0.5 | 62.8±3.03 61.8±0.3112 |
39.0±0.879 | 39.7 | 39.616 | 123295 | 1219.8 | 1201113 |
| 323 | 63.0114 | - | 63.0114 | - | - | - | - | - | - | |
| DMPC | 303 | 60.678 60.6114 |
61.1±1.9 | 60.8±0.216 61.7114 |
36.378 | 36.2 | 36.216 | 1096115 110195 |
1095.1 | 1060113 |
| DLPC | 303 | 63.278 | 61.6±0.4 | 64.4±0.3112 | 31.478 32.6±0.716 |
32.0 | 31.016 | 99178 | 985.2 | 951113 |
| POPC | 293 | 62.7±1.380 | 62.1±0.2 | 63.7±0.3112 | 39.8±0.8 | 39.6 | 38.316 | - | 1229.6 | 1200116 |
| 303 | 64.3±1.380 68.3114 |
63.2±0.01 | 64.7±0.216 66.0114 |
39.1±0.8 | 39.4 | 37.416 | 1223117 125681 |
1246.4 | 1213116 | |
| 323 | 67.3±1.380 | 65.6±1.2 | 67.8±0.3112 | 37.9±0.8 | 38.3 | 37.316 | - | 1265.2 | 1235116 | |
| 333 | 68.1±1.494 | 66.1±0.7 | 68.7±0.3112 | 37.7±0.8 | 39.2 | 37.016 | - | 1297.6 | 1241116 | |
| DOPC | 293 | 69.1118 | 63.2±1.1 | 67.3±0.4116 | - | 40.7 | 38.3116 | 1288118 | 1285.7 | 1260116 |
| 298 | 67.479 72.478 |
- | 68.9 | - | - | - | - | - | - | |
| 303 | 67.479 72.5118 |
65.3±0.2 | 69.0±0.316 68.0±0.5116 |
38.779 | 39.7 | 37.2116 | 130395 | 1296.5 | 1262116 | |
| 323 | 75.5118 | 68.4±0.4 | 70.3±0.6116 | 36.1 | 38.5 | 36.6116 | 1318118 | 1317.0 | 1285116 | |
| 333 | - | 70.3±0.4 | 71.4±0.5116 | 38.7 | 37.8 | 36.2116 | - | 1328.8 | 1292116 | |
| DPPE | 342 | 60.594 55.4119 |
56.7±0.2 59.8±0.6§ |
56.4±0.5116 | - | 41.1 | 40.4116 | - | 1173.0 | 1141116 |
| POPE | 303 | 56.6120 | 56.6±0.2 62.4±0.8§ |
59.2±0.316 | - | 41.7 | 41.6116 | - | 1182.3 | 1153116 |
| 310 | 59.8121 60.8114 |
- | 58.8114 | - | - | - | - | - | - | |
| DOPE | 298 | - | 60.6±0.2 62.9±0.9§ |
60.4±0.5116 62.3114 |
- | 41.7 | 38.2116 | - | 1229.3 | 1196116 |
Results for additive force fields were taken from simulations with the CHARMM C3616 force field and other related models113,116
Values obtained from simulations generated with a pair-specific Lennard-Jones Rmin (NBFIX) of 3.91 Å between the amino nitrogen and phosphate oxygen rather than the value of 3.71 Å generated from the standard combination rule.122.